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Election_2015

Luke Achenie, Candidate for
Chair of COMP

I am a Professor of Chemical Engineering (with a courtesy
appointment as Professor of Health Sciences) at the Virginia Polytechnic and
State University (“Virginia Tech”). The subjects I liked most in high school were
mathematics and chemistry. It is not surprising that I got my BS in Chemical
Engineering at MIT (Cambridge, MA) in 1981, followed by an MS in Engineering
Science at Northwestern University (Evanston, IL), MS in Applied Mathematics at
Carnegie Mellon (Pittsburgh, PA) and finally a PhD in Chemical Engineering also
at Carnegie Mellon in 1988. After a
three-year stint at Shell Oil at Westhollow (Houston, TX) I followed my
instincts into academics. At the University of Connecticut (Storrs, CT), I rose
through the ranks from Assistant Professor to Professor of Chemical Engineering
in 2004. In 2007, I moved to Virginia Tech (Blacksburg, VA) where I have been
since that time. I was elected into the Connecticut Academy of Science and
Engineering (CASE) in 2007. I also became a fellow of the American Institute of
Chemical Engineers (AIChE) in 2014.

My research is computational and a large portion of it is
in multi-scale multi-physics molecular modeling that involves MD and DFT
calculations. Specifically I do molecular dynamics modeling of membranes (for
separation of gases), Chemical Vapor Deposition modeling and computational
modeling of drug transport in the GI tract as well as across the blood brain
barrier. The research also involves a new multi-agent approach for coupling
molecular level molecular dynamics with macro level (i.e. continuum based)
computational fluid dynamics/general particle dynamics. The MD calculations
will provide quantities such as viscosity and diffusion constants to the fluid
dynamics simulation at discrete times. In turn the performance of the fluid
dynamics simulation and the MD trajectories could be used to develop a
machine-learning algorithm that would provide predicted MD trajectories to
speed up the MD simulation. In summary the approach will bridge the time and
space scales of molecular level MD and continuum scale modeling. In the area of
optimization (aka mathematical programming), I have done work in
multi-objective optimization under model uncertainty, global optimization using
branch and bound and interval arithmetic concepts. I have published over 150
archival publications. I am a member of a number of professional organizations,
including ACS (since 2001), AIChE and SIAM.

Why should you consider me for COMP Chair? Consider the
following experiences. From 2004 to 2007 I served as the Director of Computing
Resources at the University of Connecticut School of Engineering. From January
2012 to January 2013, I took a year leave of absence from my academic job to
serve as a Program Director within the CBET (Chemical, Bioengineering,
Environmental, and Transport Systems) Division of the National Science
Foundation (Arlington, VA). I previously served as an executive committee
member of the ACS/CMA (Committee on Minority Affairs). For the past six years I
have been the COMP representative to the MPPG (Multidisciplinary Program
Planning Group – a group that selects themes for ACS National Meetings); I am a
previous chair of the Thematic Programming sub-Committee and now the 2015 Chair
of MPPG. Through attending most COMP Division Executive Meetings since 2006, I
have come to know the inner workings of the division quite well.

If elected as COMP Chair I will encourage COMP to do a
significant portion of its programming (up to 20 %) at the interfaces supported
by MPPG; through such interfaces, we can grow COMP membership and exposure to
COMP as I truly believe that COMP has an impact on several areas of ACS and is
poised to have an even greater translational impact on all areas of ACS. The
sheer size of ACS and the number of divisions provide countless opportunities
to serve and be served by the richness of the diversity of people, the
diversity of opinions (both scientific and social). I believe COMP should
exploit these realisms. I hope I have convinced you to vote to me. Thank you.

I am
currently a computer systems administrator at D. E. Shaw Research. Prior to
this I worked at Novartis, in both New Jersey and Massachusetts. I received my
Ph.D. in computational chemistry from Louisiana State University in 2000 and my
B.S. in chemistry from High Point University in 1996. In my free time I enjoy
racing J-24 sail boats and sampling craft beer.

I have
been Treasurer for the Computers in Chemistry division of the American Chemical
Society (COMP) since 2009, having served as assistant in 2008. In this capacity
I've seen how COMP does its work from a financial aspect – invoices, deposits,
ledger tracking, treasurer reports and taxes. As a member of the executive
committee I've had the opportunity to participate in planning conferences and committee
meetings. I've also enjoyed seeing the enthusiasm and rich knowledge base of
the members at COMP mentor lunches and of potential members at
graduate/post-graduate receptions organized by the ACS Graduate &
Postdoctoral Scholars Office.

We, as
an ACS technical division, should take pride in being able to provide an open
environment for people to learn about and present their use of computers in
chemistry. The division's sponsorship of regional meetings, organization of
symposia and poster sessions at national meetings, and our presentation of
awards all help further our mission to promote an interdisciplinary forum for
those interested in developing and applying computational tools in the
chemical, biological and materials sciences.

And
yet there is still plenty we can do to improve. If elected, I hope to:

- work
on improving our volunteer base to avoid over-worked volunteers and burnout. If
you have some time, please volunteer.

-
encourage the national meetings committee to contain costs - $73 is too much
for a gallon of coffee

-
continue to reach out to the international COMP community as Lewis Whitehead
did with the 2012 ACS International Activities Committee Global Innovation
Grant that helped fund efforts to build computational chemistry research
capacity in Africa.

-
think long-range and steadily build financial reserves toward an endowment to
help fund transportation costs to meetings for new COMP presenters.

-
bring back the division newsletter, adding some advice-style and summary-style
coverage of COMP topics.

Lewis Whitehead, Candidate for Treasurer of
COMP

Lewis Whitehead is a computational medicinal chemist at
the Novartis Institutes for Biomedical Research in Cambridge, Massachusetts.
Having recently completed 16 years at Novartis, Lewis has worked on
drug-discovery projects that have delivered three small molecules to human
clinical trials for arthritis, cancer & Clostridium difficile infections.
He is the co-author of 20 research publications as well as the honor of
co-inventor credit on 4 patents. As a chemistry graduate of the
University of St. Andrews, with a Ph.D in Chemical Biophysics from the
University of Southampton he enjoyed 3 internships, the first at Shell
Research, and others at Unilever Research & SmithKline Beecham. Recently,
Lewis has mentored industrial postdoctoral fellows, student interns &
engineered the construction of a computational chemistry teaching &
research laboratory in Kenya & an in-silico compendium of Sub-Saharan
natural products. The projects in Kenya are supported financially via
Innovative Project Grants that were awarded to Lewis in 2012 & 2015 via the
ACS International Activities Committee & IUPAC.

Lewis has been an ACS member for 10 years & is
currently the Assistant Treasurer. He is particularly interested in exploring
opportunities for the division to support internships more proactively for up
& coming scientists. He is also a Life Member of the Kenya Chemical Society
& serves on the Board of Directors of Boston based non-profit Seeding Labs.

Candidates for Councilor of
COMP

Christine Aikens

I am a Professor of Chemistry at Kansas State
University. My research focuses on many
aspects of computational materials science, including modeling of gold and
silver nanoparticle optical properties and chemical reactivity and
investigation of metal oxide catalytic properties.

My interest in theoretical chemistry began in my
undergraduate years at the University of Oklahoma. After taking quantum mechanics courses, I
realized that I loved electrons. I was
fortunate to start working with Ralph Wheeler studying mechanisms of
Diels-Alder reactions. Angela Wilson,
who was a visiting research scientist in the group, suggested that I pursue
method development in graduate school.
After a summer research experience in 1999 with Don Truhlar at the
University of Minnesota, I was hooked!

I entered my graduate studies in 2000 at Iowa State
University working with Mark Gordon.
While there, I was fortunate to be able to study a wide variety of
research, from parallel implementation of various open-shell perturbation
theory methods, to solvation of glycine, to magnetic properties of titanium
compounds. After completion of my Ph.D.
in 2005, I moved to Northwestern to do a postdoc with George Schatz. It was there that I discovered the joy of
studying the spectroscopy of metal nanoparticles.

I began my independent career at Kansas State University
in 2007 as an Assistant Professor, and was promoted to Associate Professor in
2012 and Full Professor in 2015. I love
working with students and think that it is one of the most valuable things that
we can do in academia. Since my
undergraduate research figured prominently in my career choices, I try to go
out of my way to encourage undergraduates to participate in research
experiences. If this research is
computational, even better!

I have been attending and participating in COMP symposia
and poster sessions since my graduate days, and the division has been
instrumental in my professional development.
As a student, I learned a tremendous amount about the state of the field
and where it was headed by listening to wonderful talks at ACS meetings. These symposia provide wonderful
"continuing education" for everyone.
The awards programs also offer fantastic opportunities for graduate
students and young faculty to be recognized.
I have benefitted tremendously from COMP, and I look forward to the
chance to give back to the division.

Alejandro Crespo

I started my scientific career in 1999 as a chemist
undergraduate at the University of Buenos Aires, Argentina, where I performed
computational chemistry research with Prof. Dario Estrin. I then decided to
continue graduate studies under his supervision researching the molecular basis
of several enzymatic reaction mechanisms by performing QM-MM simulations.
During that time I also spent several months working with Prof. Adrian Roitberg
at University of Florida, who became my co-Ph.D. advisor. Following my Ph.D., I
was appointed as a Research Associate in the Department of Bioengineering at
Rice University (2006-2009) where I designed potent and selective kinase
inhibitors.

In 2009 I joined the computational chemistry group at
Merck in Rahway, NJ. During my tenure at Merck I have provided computational
chemistry support in several drug discovery programs spanning from lead
identification to lead optimization against several diseases like diabetes,
anemia, Parkinson’s disease, cardiovascular diseases, cancer, HIV, etc. I also
support the Biocatalysis group at Merck where I perform computational protein
engineering, reaction mechanisms and spectroscopy modeling.

I have been developing my soft skills since my Ph.D.
studies and postdoc appointments. During those times, I trained and tutored
several graduate and undergraduate students in computational chemistry and in
structure-based drug design. More recently, I have mentored an intern
throughout the summer of 2015 in Merck to develop novel protein-ligand scoring
functions based on QM-MM methods. Additionally, I have more than 6 years of
teaching experience at the University of Buenos Aires, Argentina, where I hold
instructor of chemistry and teaching assistant positions and taught courses
like calculus, general and inorganic chemistry, physical chemistry and solid
state and metal complex chemistry, among others.

I have published 40 research articles in peer-reviewed
journals including several reviews and my h-index is 20 (Google Scholar). I
have published in several high impact journals such as the Journal of the
American Chemical Society, Chemical Society reviews, Journal of Medicinal
Chemistry, Journal of Chemical Physics, Journal of Physical Chemistry,
Biochemistry, Drug Discovery Today, etc. Moreover, I have 3 patents from
Merck’s discovery efforts and have attended more than 20 scientific meetings. I
also have reviewed articles for the American Chemical Society.

Since early in my undergraduate studies I have known my
career path would be closely related to computational chemistry. Thus, now is a
good time to apply my acquired knowledge and experience to improve the value of
COMP to our members. Since I have worked with both the chair and chair-elect of
the division, I believe I can contribute to the general goals of COMP. Given my
personal teaching experience, I think mentorship and teaching of undergrads and
graduate students in computational chemistry should be a prime area of focus
for the division. I would be honored if the COMP membership would select me to
represent the COMP division as Councilor. I will work for the best interests of
the COMP membership and I will do it honestly and transparently.

Patrick Lee is currently an Investigator at the Novartis
Institute for Biomedical Research in the computational chemistry group in
California focused on delivering antiviral and antibacterial drugs.

Prior to Novartis, Patrick was at Eli Lilly & Co in
San Diego executing fragment strategies for various structurally enabled
targets. Before Eli Lilly, Patrick was at SGX Pharmaceuticals. At SGX, he was a
key contributor on a kinase project that delivered a compound that went to
Phase I. Patrick carried out his NIH Kirschstein-NRSA postdoctoral fellowship
at Yale University with Professor W. L. Jorgensen and obtained his Ph.D. under
the guidance of Professor K. N. Houk at UCLA where he received a first year
academic/research award. He received his undergraduate degree in chemistry from
Pomona College in 1998.

During Patrick's tenure as an alternate councilor in
COMP, he has focused on helping COMP members network with other COMP members
and other ACS members via social network sites. Patrick created the ACSComp
LinkedIn group as well as the Twitter handle @ACSCOMP on behalf of the COMP
division to aid this purpose. Patrick is an associate in the CPRC (committee on
public relations and communications) and active in the California local
section. Patrick also participates in the bay area COMP Together events and
works with local champions to generate topics for local networking events.
Patrick has been a member of the ACS since 1998 and has been an alternate
councilor for COMP since 2009.

Maria Nagan

Maria Nagan is a Professor and Chair of Chemistry at
Adelphi University in Garden City, NY (2013-present). Previous to Adelphi, she
was a Professor and Director for the Office of Student Research at Truman State
University, a primarily undergraduate institution and honors college for the
state of MO. Maria’s research uses both quantum mechanical methods and
molecular dynamics simulations to better understand RNA structure and
peptide-RNA recogition.

Maria earned her B.S. from Grinnell College in IA and
performed quantum mechanical calculations on ketyl radical anion cyclizations.
Maria then went on to earn her PhD with Chris Cramer at the University of
Minnesota employing atomistic molecular dynamics simulations (AMBER) of
transfer RNA molecules to rationalize differential aminoacylation bioactivity.
She also spent a sabbatical working with Darrin York in 2008-2009.

Since becoming a faculty member, Maria has mentored 54
undergraduate students and 4 high school students. Of those, over half are
women, 13 are from underrepresented groups and 35 have gone on to graduate or professional
school. Maria has been a senior personnel in the MERCURY Consortium, headed by
George Shields since 2003. When she was in the MO, she also participated in the
Midwest Undergraduate Computational Chemistry Consortium (MU3C). Maria
publishes her work with undergraduate student co-authors and her work has been
funded by NSF, Research Corporation and PRF. She has been involved in various
NSF-supported computational reviewing duties and guest organized the biological
portion of the 51st Sanibel Symposium.

Over her career Maria has presented in COMP and brought
students to regional and national ACS meetings. She would like to be more
involved in COMP and most recently has volunteered to oversee the undergraduate
COMP programming. As she has sucessfully argued for over $4 million in
renovations for her own chemistry department, as COMP Councilor, Maria knows
that she will be able to listen to the needs to the COMP division and argue for
appropriate resources.

Terry Stouch

Terry
Stouch is the current immediate past chair of COMP meaning he has 3 years’
experience as officer of COMP. Additionally, he has been participating in COMP
Executive meetings for many years before that as a contributor to and financial
supporter of COMP symposia. As chair he worked to reduce costs and engage
current and new members. He has been an ACS and COMP member for 35 years and
during that time has organized, chaired, and funded numerous COMP symposia on a
variety of topics. He has 30 years’ experience in pharmaceutical drug
discovery research in both large pharmaceutical companies as well as biotech.
His specialties include structure-based drug design, QSAR, force field
development, and software design and development. He has consulted at length
for the Protein Data Base and has served on hardware and software advisory
committees for the Pacific Northwest National Laboratories. He is known for
early studies in large-scale simulations of biological membranes. He has been
Senior Editor-in-Chief of the Journal of Computer-Aided Molecular Design for 8
years and Editor-in-Chief for 6 years before that. He has been Adjunct
Professor at the School of Pharmacy of the University of Kentucky, Duquesne
University, and University of Maryland Baltimore. He is a AAAS Fellow and an
IUPAC Fellow.

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